Dy12Ni4BiRu

High-Entropy Materials HEA

MP-ID: mp-3296813 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Dy12Ni4BiRu

MP-ID

mp-3296813

Elements

Sites

Density

9.3415

g/cm³

Volume

443.48

Å³

Cell a

8.3245

Cell b

8.3245

Cell c

8.3245

α Angle

111.60

β Angle

109.45

γ Angle

107.40

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.45	4.8077	1.9	(1,-1,1)
18.97	4.6792	1.7	(1,-1,-1)
22.39	3.9714	1.3	(2,0,-1)
22.67	3.9231	1.2	(1,-2,1)
22.67	3.9231	1.2	(2,-1,0)
26.26	3.3934	5.7	(2,0,-2)
28.71	3.1091	3.7	(1,2,-2)
28.71	3.1091	3.7	(2,1,-1)
28.80	3.1001	19.1	(2,1,-2)
29.30	3.0480	30.3	(1,-2,2)
29.46	3.0322	2.2	(2,-2,1)
29.46	3.0322	2.2	(1,-1,2)
30.05	2.9741	3.0	(2,-1,-2)
30.12	2.9672	18.8	(2,-2,-1)
30.12	2.9672	18.8	(1,-1,-2)
32.29	2.7724	100.0	(3,-1,-1)
34.42	2.6054	1.5	(0,3,-2)
34.64	2.5896	42.5	(2,1,-3)
34.64	2.5896	14.2	(1,2,0)
34.74	2.5826	47.8	(1,-3,2)
34.74	2.5826	15.9	(2,0,1)
35.14	2.5540	5.0	(2,-3,1)
35.14	2.5540	15.1	(3,-2,0)
35.31	2.5421	1.1	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.41958

eV/atom

Energy/atom

-29.06599

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.0660

eV/atom

Volume/atom

24.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0225

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

14.7811

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.578%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3621

smaller = more stable mixing

VEC

9.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.874

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296813

Reference Citation

The crystal structure and related material properties of Dy12Ni4BiRu were obtained from the Materials Project database (MP-ID: mp-3296813, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Dy12Ni4BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32454076
_cell_length_b   8.32454151
_cell_length_c   8.32454123
_cell_angle_alpha   111.59744912
_cell_angle_beta   109.44588312
_cell_angle_gamma   107.39758797
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy12Ni4BiRu
_chemical_formula_sum   'Dy12 Ni4 Bi1 Ru1'
_cell_volume   443.48081585
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Dy  Dy0  1  0.82109202  0.70947131  0.53056333  1.0
  Dy  Dy1  1  0.17890798  0.29052869  0.46943667  1.0
  Dy  Dy2  1  0.17890798  0.70947131  0.88837729  1.0
  Dy  Dy3  1  0.82109202  0.29052869  0.11162271  1.0
  Dy  Dy4  1  0.68114484  0.37182606  0.69068022  1.0
  Dy  Dy5  1  0.31885516  0.62817394  0.30931978  1.0
  Dy  Dy6  1  0.68114484  0.99046361  0.30931978  1.0
  Dy  Dy7  1  0.31885516  0.00953639  0.69068022  1.0
  Dy  Dy8  1  0.60045006  0.79240593  0.80804514  1.0
  Dy  Dy9  1  0.39954994  0.20759407  0.19195486  1.0
  Dy  Dy10  1  0.98435979  0.79240593  0.19195486  1.0
  Dy  Dy11  1  0.01564021  0.20759407  0.80804514  1.0
  Ni  Ni12  1  0.63311114  1.00000000  0.63311114  1.0
  Ni  Ni13  1  0.36688886  0.00000000  0.36688886  1.0
  Ni  Ni14  1  0.12015978  0.62015978  0.50000000  1.0
  Ni  Ni15  1  0.87984022  0.37984022  0.50000000  1.0
  Bi  Bi16  1  0.50000000  0.50000000  0.00000000  1.0
  Ru  Ru17  1  0.00000000  0.00000000  0.00000000  1.0

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